N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C21H28F3N7O2 — CID 122632315

IUPACN-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)C(C)NC(=O)c2ccnn2C)CC1
InChIInChI=1S/C21H28F3N7O2/c1-12-15(17(25)29-20(28-12)21(22,23)24)5-4-14-7-10-31(11-8-14)19(33)13(2)27-18(32)16-6-9-26-30(16)3/h6,9,13-14H,4-5,7-8,10-11H2,1-3H3,(H,27,32)(H2,25,28,29)
InChIKeyFJLGBNQKFIHNGX-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.11
Rot. Bonds6

About N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 122632315) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID122632315
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC NameN-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)C(C)NC(=O)c2ccnn2C)CC1
InChIInChI=1S/C21H28F3N7O2/c1-12-15(17(25)29-20(28-12)21(22,23)24)5-4-14-7-10-31(11-8-14)19(33)13(2)27-18(32)16-6-9-26-30(16)3/h6,9,13-14H,4-5,7-8,10-11H2,1-3H3,(H,27,32)(H2,25,28,29)
InChIKeyFJLGBNQKFIHNGX-UHFFFAOYSA-N
XLogP2.11
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10093651, Example 2
CID 122632282
US10227310, Example 66
CID 122635443
US10227310, Example 2
CID 134347141
N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 162645924
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298623
[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
CID 163200295
US11660293, Example 213
CID 168430334
US10022354, Example 197
CID 121279738
N-methyl-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 72870385
rac-((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)(1-phenyl-1H-pyrazol-5-yl)methanone
CID 89740521
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]methanone
CID 130298539
[(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298540

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 122632315) is N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)C(C)NC(=O)c2ccnn2C)CC1.
What is the InChIKey of N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FJLGBNQKFIHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O2/c1-12-15(17(25)29-20(28-12)21(22,23)24)5-4-14-7-10-31(11-8-14)19(33)13(2)27-18(32)16-6-9-26-30(16)3/h6,9,13-14H,4-5,7-8,10-11H2,1-3H3,(H,27,32)(H2,25,28,29).
What are the key properties of N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 122632315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).